Information card for entry 4122843

Structure parameters

• Formula: C22 H30 B10 O4
• Calculated formula: C22 H30 B10 O4
• SMILES: [BH]1234[B]567([BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]625[BH]251[BH]%11%14([BH]%15962)[CH]4%135[CH]37%10%12)C(=C\c1ccc(cc1)CC(=O)OC)\c1ccc(cc1)CC(=O)OC
• Title of publication: Iridium Catalyzed Regioselective Cage Boron Alkenylation of o-Carboranes via Direct Cage B-H Activation.
• Authors of publication: Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15513 - 15516
• a: 10.3898 ± 0.001 Å
• b: 28.77 ± 0.003 Å
• c: 9.6471 ± 0.001 Å
• α: 90°
• β: 117.068 ± 0.002°
• γ: 90°
• Cell volume: 2567.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No